Molecular Properties | |
SMILES: | CC(NC1COCC1O)OCCN(C(=O)C1CCSc2ccc(Cl)cc21)c1cccnc1 |
MW: | 477.15 |
Fraction sp3: | 0.48 |
HBA: | 7 |
HBD: | 2 |
Rotatable Bonds: | 8 |
TPSA: | 83.92 |
cLogP: | 3.06 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
non_ring_acetal
het-C-het not in ring
Long aliphatic chain
JAG-UCB-a3ef7265-20
MAK-UNK-d508046f-17
0.729
MAK-UNK-d508046f-7
0.699
MAK-UNK-d508046f-16
0.660
MAK-UNK-d508046f-6
0.657
MAK-UNK-d508046f-15
0.645
MAK-UNK-d508046f-14
0.644
MAK-UNK-d508046f-2
0.640
MAK-UNK-d508046f-18
0.632
MAK-UNK-d508046f-5
0.631
MAK-UNK-d508046f-11
0.624
MAK-UNK-d508046f-1
0.615
MAK-UNK-d508046f-8
0.611
MAK-UNK-d508046f-13
0.607
MAK-UNK-d508046f-4
0.607
MAK-UNK-d508046f-12
0.598
MAK-UNK-d508046f-9
0.591
MAK-UNK-d508046f-19
0.587
MAK-UNK-d508046f-3
0.586
MAK-UNK-d508046f-10
0.547
MAT-POS-78e1d523-1
0.331
THO-SYG-f9b2970d-8
0.276
MAK-UNK-748f8b7a-10
0.273
JAN-GHE-83b26c96-16
0.272
JOR-UNI-2fc98d0b-8
0.269
MAK-UNK-8fdbca50-30
0.267
THO-SYG-f9b2970d-4
0.264
KEI-TRE-d5e2018a-76
0.264
JOR-UNI-2fc98d0b-12
0.264
RAL-THA-9041a04d-4
0.262
MAT-POS-a54ce14d-1
0.262
JOH-UNI-21fd6073-3
0.261
THO-SYG-f9b2970d-3
0.260
JOH-IMS-1436231f-1
0.259
MAK-UNK-8fdbca50-16
0.258
JOR-UNI-2fc98d0b-13
0.258
KEI-TRE-d5e2018a-47
0.254
JOR-UNI-2fc98d0b-15
0.254
SIM-SYN-a98e6a07-2
0.252
RAL-THA-3d7a794f-4
0.252
RAL-THA-3d7a794f-3
0.252
JOR-UNI-2fc98d0b-3
0.252
RAL-THA-3d7a794f-2
0.252
JOR-UNI-2fc98d0b-17
0.252
MAK-UNK-8fdbca50-19
0.248
DAR-DIA-bd041b9b-11
0.248
JOR-UNI-2fc98d0b-14
0.248
JOR-UNI-2fc98d0b-6
0.248
KEI-TRE-d5e2018a-19
0.248
JOR-UNI-2fc98d0b-2
0.248
SIM-SYN-a98e6a07-3
0.246
PET-UNK-b1ef24dc-9
0.246
JOR-UNI-2fc98d0b-16
0.246
JOR-UNI-2fc98d0b-9
0.244
THO-SYG-f9b2970d-7
0.244
MAR-TRE-4b834d9a-79
0.244
ADA-UNI-f8e79267-10
0.244
BRU-THA-92256091-79
0.243
DAR-DIA-bd041b9b-30
0.243
VLA-UNK-5c5a631c-1
0.243
JOR-UNI-2fc98d0b-1
0.242
JOR-UNI-2fc98d0b-11
0.242
KEI-TRE-d5e2018a-16
0.242
JOH-IMS-0f19a540-12
0.241
DAR-DIA-b4e9dd8d-5
0.241
DAR-DIA-b4e9dd8d-2
0.241
DAR-DIA-b4e9dd8d-4
0.241
JUL-TUD-06b2044f-90
0.241
KEI-TRE-d5e2018a-39
0.241
SEA-TRI-8ad086cf-1
0.240
MAK-UNK-8fdbca50-13
0.240
MAK-UNK-8fdbca50-40
0.240
MAK-UNK-8fdbca50-1
0.239
RAL-THA-b74298ba-4
0.238
EDJ-MED-51d3200d-3
0.238
MIC-UNK-8686cf1d-4
0.238
MAK-UNK-8fdbca50-27
0.238
MAK-UNK-8fdbca50-28
0.238
EDG-MED-fe7487f8-9
0.238
EDG-MED-ee636701-4
0.238
RAL-THA-b74298ba-3
0.238
DAR-DIA-5ff57136-16
0.237
RAL-THA-9041a04d-6
0.237
THO-SYG-f9b2970d-6
0.237
DAR-DIA-6a508060-1
0.237
BEN-BAS-edf2ae6d-1
0.236
MAK-UNK-8fdbca50-14
0.235
MAK-UNK-8fdbca50-31
0.235
MAK-UNK-8fdbca50-39
0.235
BEN-DND-a7517465-2
0.235
BEN-DND-a7517465-5
0.235
MAT-POS-ee5e8e94-1
0.234
DAR-DIA-bd041b9b-22
0.233
JOR-UNI-2fc98d0b-5
0.233
DAR-DIA-b4e9dd8d-6
0.232
DAR-DIA-b4e9dd8d-1
0.232
DAR-DIA-b4e9dd8d-3
0.232
BRU-THA-92256091-84
0.232
MAK-UNK-8fdbca50-18
0.232
RYA-UNI-f4a878f6-1
0.231
BEN-VAN-77cef4f8-2
0.231